Crystal structure of nesquehonite, MgCO3·3H(D)2O by neutron diffraction and effect of pH on structural formulas of nesquehonite

IF 0.9 4区地球科学 Q4 MINERALOGY

Journal of Mineralogical and Petrological Sciences Pub Date : 2021-04-27 DOI:10.2465/JMPS.200117

Gen–ichiro Yamamoto, A. Kyono, J. Abe, A. Sano‐Furukawa, T. Hattori

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引用次数: 3

Abstract

Neutron di ﬀ raction, Raman spectroscopy, and thermal analysis were performed to investigate the composition, structure, and formation conditions of the magnesium carbonate hydrate nesquehonite. The crystal structure of deuterated nesquehonite was analyzed by Rietveld re ﬁ nement of the time – of – ﬂ ight neutron powder di ﬀ raction pattern. The crystal structure possessed the monoclinic space group P 2 1 / n with lattice parameters of a = 7.72100(12) Å, b = 5.37518(7) Å, c = 12.1430(3) Å, β = 90.165(4)°, and V = 503.956(13) Å 3 . The re ﬁ nement with a ﬁ nal crystal structure model of deuterated nesquehonite converged to wRp = 4.22% and Rp = 3.50%. The result of structure re ﬁ nement showed that two deuterium atoms are coordinated to the O1, O2, and O6 atoms as a water molecule in the nesquehonite. The fact that the three water molecules were included in the structure suggests the structural formula of the nesquehonite obtained in the study should be written as MgCO 3 ·3H 2 O not Mg(HCO 3 )(OH)·2H 2 O.

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中子衍射法研究钠铝石MgCO3·3H（D）2O的晶体结构及pH对钠铝石结构式的影响

进行了中子衍射、拉曼光谱和热分析，以研究碳酸镁水合物钠石的组成、结构和形成条件。通过Rietveld对轻中子粉末衍射时间模式的分析，分析了氘核钠石的晶体结构。晶体结构具有单斜空间群P2 1/n，晶格参数为a=7.72100（12）Å，b=5.37518（7）Å、c=12.1430（3）Å和β=90.165（4）°，V=503.956（13）Å3。用氘化钠石的最终晶体结构模型进行的研究收敛到wRp=4.22%和Rp=3.50%。结构研究结果表明，两个氘原子作为水分子与钠石中的O1、O2和O6原子配位。三种水分子都包含在该结构中，这表明本研究中获得的nesquehonite的结构式应写成MgCO3·3H2O，而不是Mg（HCO3）（OH）·2H2O。

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来源期刊

Journal of Mineralogical and Petrological Sciences 地学-矿物学

CiteScore

1.80

自引率

14.30%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Mineralogical and Petrological Sciences (JMPS) publishes original articles, reviews and letters in the fields of mineralogy, petrology, economic geology, geochemistry, planetary materials science, and related scientific fields. As an international journal, we aim to provide worldwide diffusion for the results of research in Japan, as well as to serve as a medium with high impact factor for the global scientific communication Given the remarkable rate at which publications have been expanding to include several fields, including planetary and earth sciences, materials science, and instrumental analysis technology, the journal aims to encourage and develop a variety of such new interdisciplinary scientific fields, to encourage the wide scope of such new fields to bloom in the future, and to contribute to the rapidly growing international scientific community. To cope with this emerging scientific environment, in April 2000 the journal''s two parent societies, MSJ* (The Mineralogical Society of Japan) and JAMPEG* (The Japanese Association of Mineralogists, Petrologists and Economic Geologists), combined their respective journals (the Mineralogical Journal and the Journal of Mineralogy, Petrology and Economic Geology). The result of this merger was the Journal of Mineralogical and Petrological Sciences, which has a greatly expanded and enriched scope compared to its predecessors.